N-(1-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 659948
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C22H30N4O4/c1-2-11-25(16-20-9-6-12-29-20)22(28)17-26-15-18(14-23-26)24-21(27)10-13-30-19-7-4-3-5-8-19/h3-5,7-8,14-15,20H,2,6,9-13,16-17H2,1H3,(H,24,27)
• InChIKey: MXVSSQKJLGRWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(1-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• 别名: N-(1-{2-oxo-2-[propyl(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8090274
• LogD (pH = 7.4): 1.809027
• Log P: 1.8090447
• 摩尔折射率: 125.7134 cm^3
• 极化性: 43.74252 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.56
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9